CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199387 (2542343)

Formula C₁₉H₂₃N₅O₄S

MW 417.48

InChIKey RHMCLHOMPCYHNN-QXYMKYIANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.787

PSA 136.84

MR 111.98

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.51234

PM7_Total_Energy_ev -4931.69398

PM7_Electronic_Energy_ev -40918.00405

PM7_Dipole_Debye 5.12585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 404.84

PM7_COSMO_Volue_cubic_ang 478.21

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 3.055868143744934

OPENEYE_Name 3-[[6,7-dimethoxy-4-(propylamino)quinazolin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2nc3cc(c(cc3c(n2)NCCC)OC)OC

Canonical_SMILES CCCNc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1cc(OC)c(c2)OC

InChI 1/C19H23N5O4S/c1-4-8-21-18-14-10-16(27-2)17(28-3)11-15(14)23-19(24-18)22-12-6-5-7-13(9-12)29(20,25)26/h5-7,9-11H,4,8H2,1-3H3,(H2,20,25,26)(H2,21,22,23,24)/f/h21-22H,20H2

InChI_3D 1S/C19H23N5O4S/c1-4-8-21-18-14-10-16(27-2)17(28-3)11-15(14)23-19(24-18)22-12-6-5-7-13(9-12)29(20,25)26/h5-7,9-11H,4,8H2,1-3H3,(H2,20,25,26)(H2,21,22,23,24)

AuxInfo 1/1/N:15,16,17,18,1,2,3,19,6,4,5,9,12,7,8,10,11,13,14,22,24,23,20,21,25,26,27,28,29/E:(25,26)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2d6;s4;s5d10;d3s6;s7;;;;;s15;s18;s8d14;d13s14;;s9s14;s13s19;;;s10s16;s11s17;s12s22d25d26;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;s24;/rC:6.0713,-.4951,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;;0,1.0056,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2017,-2.9991,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3151,.644,0;7.3171,2.3772,0;-.8653,-.5013,0;-.8675,1.5031,0;7.8161,1.5106,0;6.07,-.9951,0;4.774,-.2411,0;7.3744,-.2453,0;.8677,-.9977,0;.8679,2.0135,0;6.0757,2.01,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;2.1707,-1.7489,0;

Duplicates CHEMBL5199387

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199387.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199387.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199387.sdf

Formula	C₁₉H₂₃N₅O₄S
MW	417.48
InChIKey	RHMCLHOMPCYHNN-QXYMKYIANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.787
PSA	136.84
MR	111.98
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.51234
PM7_Total_Energy_ev	-4931.69398
PM7_Electronic_Energy_ev	-40918.00405
PM7_Dipole_Debye	5.12585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	404.84
PM7_COSMO_Volue_cubic_ang	478.21
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	3.055868143744934
OPENEYE_Name	3-[[6,7-dimethoxy-4-(propylamino)quinazolin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2nc3cc(c(cc3c(n2)NCCC)OC)OC
Canonical_SMILES	CCCNc1nc(Nc2cccc(c2)S(=O)(=O)N)nc2c1cc(OC)c(c2)OC
InChI	1/C19H23N5O4S/c1-4-8-21-18-14-10-16(27-2)17(28-3)11-15(14)23-19(24-18)22-12-6-5-7-13(9-12)29(20,25)26/h5-7,9-11H,4,8H2,1-3H3,(H2,20,25,26)(H2,21,22,23,24)/f/h21-22H,20H2
InChI_3D	1S/C19H23N5O4S/c1-4-8-21-18-14-10-16(27-2)17(28-3)11-15(14)23-19(24-18)22-12-6-5-7-13(9-12)29(20,25)26/h5-7,9-11H,4,8H2,1-3H3,(H2,20,25,26)(H2,21,22,23,24)
AuxInfo	1/1/N:15,16,17,18,1,2,3,19,6,4,5,9,12,7,8,10,11,13,14,22,24,23,20,21,25,26,27,28,29/E:(25,26)/F:m/E:m/CRV:29.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;d5s7;s2d6;s4;s5d10;d3s6;s7;;;;;s15;s18;s8d14;d13s14;;s9s14;s13s19;;;s10s16;s11s17;s12s22d25d26;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;s22;s23;s24;/rC:6.0713,-.4951,0;5.2073,.0084,0;6.9424,.0065,0;.8679,-.4977,0;.8679,1.5135,0;6.0767,1.5101,0;1.7371,0,0;1.7358,1.0056,0;5.2056,1.0084,0;;0,1.0056,0;6.9495,1.0116,0;2.6038,-.4989,0;3.4735,1.0079,0;5.2017,-2.9991,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.3357,-2.499,0;3.4697,-1.999,0;2.6012,1.5123,0;3.4748,.0023,0;8.6827,2.0097,0;4.3394,1.5082,0;2.6037,-1.4989,0;8.3151,.644,0;7.3171,2.3772,0;-.8653,-.5013,0;-.8675,1.5031,0;7.8161,1.5106,0;6.07,-.9951,0;4.774,-.2411,0;7.3744,-.2453,0;.8677,-.9977,0;.8679,2.0135,0;6.0757,2.01,0;5.4517,-2.5661,0;4.9517,-3.4321,0;5.6347,-3.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.0857,-2.932,0;4.5857,-2.066,0;3.2197,-2.432,0;3.7197,-1.566,0;9.1154,1.7592,0;8.6833,2.5097,0;4.3392,2.0082,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5199387
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199387.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199387.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199387.sdf